REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p1b_1_E DATA FIRST_RESID 15 DATA SEQUENCE QNYLFGCELK ADKDYHFKVD XXXXEHQLSL RTVSLGAGAK DELHIVEAEA DATA SEQUENCE MNYEGSPIKV TLATLKMSVQ PTVSLGGFEI TPPVVLRLKC GSGPVHISGQ DATA SEQUENCE HLVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.821 176.000 -0.298 0.000 1.003 15 Q CA 0.000 55.686 55.803 -0.195 0.000 1.022 15 Q CB 0.000 28.677 28.738 -0.102 0.000 1.108 16 N N 1.376 119.809 118.700 -0.444 0.000 2.319 16 N HA 0.766 5.506 4.740 0.000 0.000 0.305 16 N C -1.370 173.740 175.510 -0.666 0.000 1.103 16 N CA -0.487 52.344 53.050 -0.364 0.000 0.815 16 N CB 1.576 39.984 38.487 -0.131 0.000 1.288 16 N HN 0.203 nan 8.380 nan 0.000 0.493 17 Y N -0.113 120.214 120.300 0.045 0.000 2.553 17 Y HA 0.382 4.932 4.550 0.000 0.000 0.347 17 Y C 0.010 176.007 175.900 0.161 0.000 1.019 17 Y CA -1.155 56.993 58.100 0.081 0.000 1.032 17 Y CB 1.406 39.904 38.460 0.064 0.000 1.284 17 Y HN 0.338 nan 8.280 nan 0.000 0.466 18 L N 2.407 123.800 121.223 0.283 0.000 2.483 18 L HA 0.110 4.450 4.340 0.000 0.000 0.276 18 L C -0.859 176.215 176.870 0.339 0.000 1.213 18 L CA 0.318 55.298 54.840 0.233 0.000 0.843 18 L CB 0.381 42.523 42.059 0.138 0.000 1.107 18 L HN 0.647 nan 8.230 nan 0.000 0.487 19 F N 2.066 122.086 119.950 0.117 0.000 2.561 19 F HA 0.716 5.243 4.527 -0.000 0.000 0.313 19 F C -0.165 175.635 175.800 0.001 0.000 1.126 19 F CA -0.436 57.621 58.000 0.095 0.000 0.918 19 F CB 1.780 40.817 39.000 0.061 0.000 1.199 19 F HN 0.341 nan 8.300 nan 0.000 0.444 20 G N 2.791 110.939 108.800 -1.088 0.000 2.694 20 G HA2 0.687 4.648 3.960 0.000 0.000 0.290 20 G HA3 0.687 4.648 3.960 0.000 0.000 0.290 20 G C -1.995 172.219 174.900 -1.143 0.000 1.386 20 G CA -0.789 43.768 45.100 -0.906 0.000 0.872 20 G HN 0.945 nan 8.290 nan 0.000 0.475 21 C N -1.151 117.738 119.300 -0.686 0.000 3.340 21 C HA 0.904 5.364 4.460 0.000 0.000 0.333 21 C C -0.766 174.094 174.990 -0.217 0.000 1.464 21 C CA -0.716 57.946 59.018 -0.595 0.000 1.337 21 C CB 2.048 29.462 27.740 -0.542 0.000 1.740 21 C HN 0.882 nan 8.230 nan 0.000 0.450 22 E N 0.443 120.556 120.200 -0.146 0.000 2.381 22 E HA 0.685 5.035 4.350 0.000 0.000 0.286 22 E C -2.046 174.523 176.600 -0.053 0.000 0.960 22 E CA -0.308 56.039 56.400 -0.087 0.000 0.793 22 E CB 1.555 31.236 29.700 -0.031 0.000 1.225 22 E HN 0.589 nan 8.360 nan 0.000 0.420 23 L N 2.360 123.535 121.223 -0.081 0.000 2.376 23 L HA 0.703 5.044 4.340 0.000 0.000 0.258 23 L C -0.406 176.453 176.870 -0.018 0.000 1.013 23 L CA -0.957 53.871 54.840 -0.020 0.000 0.822 23 L CB 2.079 44.138 42.059 -0.000 0.000 1.388 23 L HN 0.437 nan 8.230 nan 0.000 0.413 24 K N 0.067 120.474 120.400 0.011 0.000 2.499 24 K HA 0.486 4.806 4.320 0.000 0.000 0.284 24 K C -0.068 176.542 176.600 0.017 0.000 1.039 24 K CA -0.621 55.676 56.287 0.016 0.000 0.873 24 K CB 1.593 34.100 32.500 0.012 0.000 1.545 24 K HN 0.531 nan 8.250 nan 0.000 0.402 25 A N 0.327 123.153 122.820 0.011 0.000 2.248 25 A HA -0.053 4.268 4.320 0.000 0.000 0.210 25 A C 0.203 177.794 177.584 0.012 0.000 1.174 25 A CA 1.357 53.397 52.037 0.006 0.000 0.750 25 A CB -0.388 18.610 19.000 -0.004 0.000 0.780 25 A HN 0.578 nan 8.150 nan 0.000 0.478 26 D N -1.850 118.562 120.400 0.019 0.000 2.530 26 D HA 0.068 4.708 4.640 0.000 0.000 0.253 26 D C -0.163 176.160 176.300 0.038 0.000 1.338 26 D CA 0.016 54.031 54.000 0.025 0.000 0.806 26 D CB 0.411 41.223 40.800 0.021 0.000 1.160 26 D HN 0.046 nan 8.370 nan 0.000 0.514 27 K N 2.151 122.577 120.400 0.043 0.000 2.499 27 K HA 0.245 4.565 4.320 0.000 0.000 0.215 27 K C -0.828 175.822 176.600 0.084 0.000 1.041 27 K CA -0.341 55.985 56.287 0.065 0.000 1.031 27 K CB 0.559 33.093 32.500 0.057 0.000 1.479 27 K HN -0.122 nan 8.250 nan 0.000 0.518 28 D N 0.326 120.776 120.400 0.083 0.000 2.451 28 D HA 0.231 4.871 4.640 0.000 0.000 0.259 28 D C -1.176 175.217 176.300 0.155 0.000 1.201 28 D CA -0.088 53.954 54.000 0.070 0.000 1.028 28 D CB 0.601 41.391 40.800 -0.018 0.000 1.095 28 D HN 0.289 nan 8.370 nan 0.000 0.539 29 Y N 0.511 120.787 120.300 -0.040 0.000 2.332 29 Y HA 0.260 4.810 4.550 0.000 0.000 0.325 29 Y C -0.866 175.036 175.900 0.005 0.000 1.054 29 Y CA -0.621 57.513 58.100 0.055 0.000 1.119 29 Y CB 1.004 39.536 38.460 0.120 0.000 1.168 29 Y HN 0.384 nan 8.280 nan 0.000 0.439 30 H N 5.987 124.905 119.070 -0.254 0.000 2.489 30 H HA 0.243 4.799 4.556 0.000 0.000 0.322 30 H C -1.344 173.929 175.328 -0.092 0.000 1.091 30 H CA -0.513 55.472 56.048 -0.105 0.000 1.291 30 H CB 1.701 31.378 29.762 -0.142 0.000 1.436 30 H HN 0.588 nan 8.280 nan 0.000 0.480 31 F N 5.243 125.221 119.950 0.047 0.000 2.308 31 F HA 0.211 4.738 4.527 0.000 0.000 0.370 31 F C -0.119 175.648 175.800 -0.055 0.000 1.100 31 F CA -0.750 57.258 58.000 0.012 0.000 1.108 31 F CB 0.280 39.258 39.000 -0.035 0.000 1.293 31 F HN 0.459 nan 8.300 nan 0.000 0.478 32 K N 4.393 124.568 120.400 -0.375 0.000 2.395 32 K HA 0.912 5.232 4.320 0.000 0.000 0.247 32 K C -2.049 174.280 176.600 -0.452 0.000 0.973 32 K CA -0.933 55.174 56.287 -0.301 0.000 0.828 32 K CB 2.617 35.008 32.500 -0.181 0.000 1.272 32 K HN 0.300 nan 8.250 nan 0.000 0.439 33 V N 1.092 120.790 119.914 -0.359 0.000 3.147 33 V HA 0.276 4.396 4.120 0.000 0.000 0.306 33 V C -1.281 174.657 176.094 -0.260 0.000 1.209 33 V CA -0.824 61.244 62.300 -0.387 0.000 1.023 33 V CB 2.226 33.661 31.823 -0.646 0.000 1.059 33 V HN 1.110 nan 8.190 nan 0.000 0.435 40 H N -0.052 119.086 119.070 0.113 0.000 3.120 40 H HA 0.369 4.925 4.556 0.000 0.000 0.314 40 H C -1.838 173.593 175.328 0.172 0.000 1.151 40 H CA -0.225 55.931 56.048 0.181 0.000 1.404 40 H CB 2.053 31.922 29.762 0.178 0.000 2.031 40 H HN 0.054 nan 8.280 nan 0.000 0.513 41 Q N 2.239 122.247 119.800 0.348 0.000 2.378 41 Q HA 0.346 4.686 4.340 0.000 0.000 0.262 41 Q C -2.072 174.006 176.000 0.130 0.000 0.978 41 Q CA -0.684 55.240 55.803 0.201 0.000 0.918 41 Q CB 2.073 30.885 28.738 0.124 0.000 1.415 41 Q HN 0.437 nan 8.270 nan 0.000 0.409 42 L N 2.444 123.623 121.223 -0.072 0.000 2.265 42 L HA 0.728 5.068 4.340 0.000 0.000 0.289 42 L C -1.048 175.669 176.870 -0.256 0.000 1.033 42 L CA 0.266 54.873 54.840 -0.387 0.000 0.814 42 L CB 1.588 43.041 42.059 -1.011 0.000 1.203 42 L HN 0.574 nan 8.230 nan 0.000 0.423 43 S N 5.932 121.540 115.700 -0.154 0.000 2.438 43 S HA 0.604 5.074 4.470 0.000 0.000 0.316 43 S C -0.483 174.091 174.600 -0.043 0.000 1.084 43 S CA -0.662 57.509 58.200 -0.048 0.000 1.107 43 S CB 0.173 63.385 63.200 0.020 0.000 0.981 43 S HN 0.592 nan 8.310 nan 0.000 0.466 44 L N 5.917 127.126 121.223 -0.023 0.000 2.305 44 L HA 0.534 4.874 4.340 0.000 0.000 0.281 44 L C 1.345 178.265 176.870 0.084 0.000 1.085 44 L CA -0.811 54.042 54.840 0.022 0.000 0.813 44 L CB 0.810 42.849 42.059 -0.033 0.000 1.157 44 L HN 0.615 nan 8.230 nan 0.000 0.436 45 R N 1.179 121.728 120.500 0.081 0.000 1.864 45 R HA 0.257 4.597 4.340 0.000 0.000 0.174 45 R C 0.416 176.752 176.300 0.060 0.000 1.773 45 R CA 0.628 56.769 56.100 0.068 0.000 1.381 45 R CB -0.280 30.053 30.300 0.055 0.000 1.066 45 R HN 0.723 nan 8.270 nan 0.000 0.482 46 T N -0.768 113.813 114.554 0.044 0.000 2.945 46 T HA 0.631 4.981 4.350 0.000 0.000 0.286 46 T C -0.189 174.532 174.700 0.034 0.000 1.025 46 T CA -0.671 61.450 62.100 0.035 0.000 1.039 46 T CB 1.896 70.775 68.868 0.019 0.000 1.068 46 T HN -0.070 nan 8.240 nan 0.000 0.497 47 V N 2.795 122.729 119.914 0.033 0.000 2.447 47 V HA 0.637 4.757 4.120 0.000 0.000 0.292 47 V C -0.362 175.745 176.094 0.021 0.000 1.021 47 V CA -0.729 61.589 62.300 0.029 0.000 0.850 47 V CB 1.173 33.016 31.823 0.034 0.000 1.005 47 V HN 1.263 nan 8.190 nan 0.000 0.426 48 S N 4.749 120.466 115.700 0.029 0.000 2.569 48 S HA 0.812 5.282 4.470 0.000 0.000 0.280 48 S C -0.830 173.774 174.600 0.005 0.000 1.111 48 S CA -0.937 57.275 58.200 0.019 0.000 0.887 48 S CB 1.839 65.058 63.200 0.032 0.000 1.095 48 S HN 0.418 nan 8.310 nan 0.000 0.476 49 L N 1.721 122.910 121.223 -0.057 0.000 2.417 49 L HA 0.567 4.907 4.340 0.000 0.000 0.268 49 L C 1.069 177.922 176.870 -0.030 0.000 1.158 49 L CA -0.393 54.362 54.840 -0.141 0.000 0.819 49 L CB 0.310 42.228 42.059 -0.234 0.000 1.112 49 L HN 0.971 nan 8.230 nan 0.000 0.458 50 G N 0.410 109.154 108.800 -0.093 0.000 2.389 50 G HA2 0.429 4.389 3.960 0.000 0.000 0.317 50 G HA3 0.429 4.389 3.960 0.000 0.000 0.317 50 G C 0.882 175.795 174.900 0.022 0.000 1.137 50 G CA 0.057 45.181 45.100 0.039 0.000 0.870 50 G HN 0.890 nan 8.290 nan 0.000 0.496 51 A N 1.309 124.170 122.820 0.067 0.000 1.971 51 A HA -0.199 4.121 4.320 0.000 0.000 0.231 51 A C 2.254 179.845 177.584 0.012 0.000 1.546 51 A CA 3.052 55.108 52.037 0.032 0.000 0.716 51 A CB -0.850 18.173 19.000 0.039 0.000 0.839 51 A HN 1.584 nan 8.150 nan 0.000 0.513 52 G N -2.430 106.375 108.800 0.008 0.000 3.192 52 G HA2 0.493 4.453 3.960 0.000 0.000 0.239 52 G HA3 0.493 4.453 3.960 0.000 0.000 0.239 52 G C 0.416 175.318 174.900 0.003 0.000 1.084 52 G CA 0.803 45.906 45.100 0.005 0.000 0.784 52 G HN 1.009 nan 8.290 nan 0.000 0.540 53 A N 0.902 123.715 122.820 -0.012 0.000 2.425 53 A HA 0.532 4.852 4.320 0.000 0.000 0.249 53 A C 0.441 178.045 177.584 0.033 0.000 1.084 53 A CA -0.243 51.798 52.037 0.007 0.000 0.781 53 A CB 0.350 19.328 19.000 -0.037 0.000 1.019 53 A HN 0.342 nan 8.150 nan 0.000 0.490 54 K N 1.028 121.479 120.400 0.085 0.000 2.440 54 K HA 0.021 4.341 4.320 0.000 0.000 0.270 54 K C -0.152 176.519 176.600 0.120 0.000 0.980 54 K CA 0.250 56.589 56.287 0.088 0.000 0.953 54 K CB 0.374 32.918 32.500 0.074 0.000 0.925 54 K HN 0.677 nan 8.250 nan 0.000 0.497 55 D N 2.503 122.947 120.400 0.073 0.000 2.982 55 D HA -0.050 4.590 4.640 0.000 0.000 0.238 55 D C -0.413 175.935 176.300 0.081 0.000 1.168 55 D CA 0.004 54.045 54.000 0.069 0.000 0.947 55 D CB -0.196 40.627 40.800 0.038 0.000 1.147 55 D HN 0.426 nan 8.370 nan 0.000 0.450 56 E N -0.406 119.871 120.200 0.127 0.000 2.264 56 E HA 0.304 4.654 4.350 0.000 0.000 0.260 56 E C -0.454 176.216 176.600 0.117 0.000 0.961 56 E CA -1.139 55.298 56.400 0.062 0.000 0.834 56 E CB 1.220 30.906 29.700 -0.022 0.000 1.230 56 E HN -0.016 nan 8.360 nan 0.000 0.412 57 L N 1.417 122.652 121.223 0.021 0.000 2.467 57 L HA 0.134 4.474 4.340 0.000 0.000 0.270 57 L C -0.400 176.437 176.870 -0.057 0.000 1.205 57 L CA 0.639 55.502 54.840 0.038 0.000 0.828 57 L CB 0.139 42.197 42.059 -0.002 0.000 1.101 57 L HN 0.523 nan 8.230 nan 0.000 0.479 58 H N 4.968 124.037 119.070 -0.002 0.000 2.806 58 H HA 0.559 5.115 4.556 0.000 0.000 0.367 58 H C -1.058 174.270 175.328 -0.000 0.000 1.136 58 H CA -0.623 55.422 56.048 -0.004 0.000 1.178 58 H CB 2.019 31.775 29.762 -0.009 0.000 1.718 58 H HN 0.411 nan 8.280 nan 0.000 0.540 59 I N 2.713 123.332 120.570 0.081 0.000 2.571 59 I HA 0.194 4.364 4.170 0.000 0.000 0.289 59 I C -0.491 175.655 176.117 0.049 0.000 1.115 59 I CA -0.891 60.442 61.300 0.055 0.000 1.045 59 I CB 2.340 40.354 38.000 0.024 0.000 1.238 59 I HN 0.118 nan 8.210 nan 0.000 0.424 60 V N 5.631 125.575 119.914 0.049 0.000 2.398 60 V HA 0.361 4.481 4.120 0.000 0.000 0.286 60 V C 0.039 176.149 176.094 0.027 0.000 1.026 60 V CA -0.397 61.925 62.300 0.037 0.000 0.868 60 V CB 1.763 33.608 31.823 0.036 0.000 0.982 60 V HN 0.893 nan 8.190 nan 0.000 0.443 61 E N 4.449 124.658 120.200 0.015 0.000 2.256 61 E HA 0.858 5.208 4.350 0.000 0.000 0.267 61 E C -0.986 175.608 176.600 -0.011 0.000 0.892 61 E CA -1.019 55.385 56.400 0.006 0.000 0.775 61 E CB 2.456 32.160 29.700 0.007 0.000 1.207 61 E HN 0.664 nan 8.360 nan 0.000 0.420 62 A N 2.590 125.392 122.820 -0.029 0.000 2.343 62 A HA 0.429 4.749 4.320 0.000 0.000 0.316 62 A C -0.946 176.611 177.584 -0.044 0.000 1.104 62 A CA -0.717 51.287 52.037 -0.055 0.000 0.768 62 A CB 1.489 20.413 19.000 -0.127 0.000 1.213 62 A HN 0.748 nan 8.150 nan 0.000 0.456 63 E N 1.494 121.673 120.200 -0.035 0.000 2.145 63 E HA 0.662 5.012 4.350 0.000 0.000 0.270 63 E C -0.704 175.888 176.600 -0.012 0.000 0.906 63 E CA -0.480 55.909 56.400 -0.018 0.000 0.761 63 E CB 1.391 31.083 29.700 -0.012 0.000 1.116 63 E HN 0.992 nan 8.360 nan 0.000 0.408 64 A N 4.503 127.320 122.820 -0.006 0.000 2.612 64 A HA 0.444 4.764 4.320 0.000 0.000 0.293 64 A C -0.665 176.931 177.584 0.020 0.000 1.075 64 A CA -0.854 51.186 52.037 0.005 0.000 0.680 64 A CB 1.140 20.132 19.000 -0.014 0.000 1.279 64 A HN 0.714 nan 8.150 nan 0.000 0.411 65 M N 2.447 122.064 119.600 0.028 0.000 2.252 65 M HA 0.094 4.574 4.480 0.000 0.000 0.329 65 M C 0.827 177.161 176.300 0.057 0.000 1.101 65 M CA 0.058 55.380 55.300 0.037 0.000 1.117 65 M CB -0.010 32.611 32.600 0.035 0.000 1.563 65 M HN 0.900 nan 8.290 nan 0.000 0.445 66 N N 1.346 120.085 118.700 0.066 0.000 2.593 66 N HA 0.033 4.773 4.740 0.000 0.000 0.304 66 N C 0.267 175.868 175.510 0.152 0.000 1.296 66 N CA -0.439 52.672 53.050 0.102 0.000 0.950 66 N CB -0.169 38.373 38.487 0.092 0.000 1.127 66 N HN 0.654 nan 8.380 nan 0.000 0.587 67 Y N -0.417 119.898 120.300 0.025 0.000 2.497 67 Y HA 0.042 4.592 4.550 0.000 0.000 0.292 67 Y C 0.274 176.185 175.900 0.018 0.000 1.137 67 Y CA 1.183 59.297 58.100 0.022 0.000 1.285 67 Y CB -0.077 38.396 38.460 0.022 0.000 0.991 67 Y HN 0.587 nan 8.280 nan 0.000 0.556 68 E N -0.645 119.533 120.200 -0.036 0.000 2.423 68 E HA 0.287 4.637 4.350 0.000 0.000 0.198 68 E C 1.609 178.166 176.600 -0.072 0.000 1.038 68 E CA 0.474 56.795 56.400 -0.133 0.000 1.011 68 E CB -0.141 29.520 29.700 -0.064 0.000 1.118 68 E HN 0.413 nan 8.360 nan 0.000 0.451 69 G N 0.965 109.741 108.800 -0.040 0.000 2.480 69 G HA2 -0.389 3.571 3.960 0.000 0.000 0.246 69 G HA3 -0.389 3.571 3.960 0.000 0.000 0.246 69 G C 0.743 175.643 174.900 -0.000 0.000 1.073 69 G CA 0.679 45.768 45.100 -0.018 0.000 0.643 69 G HN 0.552 nan 8.290 nan 0.000 0.525 70 S N 2.773 118.473 115.700 0.001 0.000 2.531 70 S HA 0.557 5.027 4.470 0.000 0.000 0.279 70 S C -1.862 172.749 174.600 0.019 0.000 1.305 70 S CA -0.708 57.497 58.200 0.008 0.000 1.058 70 S CB 1.867 65.070 63.200 0.006 0.000 0.899 70 S HN 0.529 nan 8.310 nan 0.000 0.493 71 P HA 0.228 nan 4.420 nan 0.000 0.268 71 P C -0.158 177.155 177.300 0.022 0.000 1.204 71 P CA -0.310 62.803 63.100 0.021 0.000 0.768 71 P CB 0.329 32.040 31.700 0.018 0.000 0.842 72 I N -0.385 120.200 120.570 0.025 0.000 2.797 72 I HA 0.585 4.755 4.170 0.000 0.000 0.307 72 I C -0.497 175.632 176.117 0.020 0.000 1.033 72 I CA -1.481 59.834 61.300 0.027 0.000 1.071 72 I CB 2.382 40.405 38.000 0.038 0.000 1.255 72 I HN 0.089 nan 8.210 nan 0.000 0.445 73 K N 3.455 123.866 120.400 0.020 0.000 2.206 73 K HA 0.722 5.042 4.320 0.000 0.000 0.264 73 K C -1.316 175.298 176.600 0.023 0.000 0.967 73 K CA -0.798 55.498 56.287 0.014 0.000 0.844 73 K CB 2.604 35.111 32.500 0.011 0.000 1.099 73 K HN 0.425 nan 8.250 nan 0.000 0.441 74 V N 2.040 121.967 119.914 0.022 0.000 2.709 74 V HA 0.223 4.343 4.120 0.000 0.000 0.308 74 V C -0.437 175.683 176.094 0.042 0.000 1.062 74 V CA -0.795 61.531 62.300 0.043 0.000 0.901 74 V CB 2.447 34.310 31.823 0.066 0.000 1.003 74 V HN 0.790 nan 8.190 nan 0.000 0.425 75 T N 5.901 120.489 114.554 0.057 0.000 2.761 75 T HA 0.307 4.657 4.350 0.000 0.000 0.296 75 T C 1.185 175.936 174.700 0.085 0.000 0.934 75 T CA 0.009 62.143 62.100 0.056 0.000 1.091 75 T CB 0.596 69.494 68.868 0.049 0.000 0.896 75 T HN 0.440 nan 8.240 nan 0.000 0.515 76 L N 2.079 123.345 121.223 0.073 0.000 2.162 76 L HA 0.364 4.704 4.340 0.000 0.000 0.205 76 L C 1.173 178.101 176.870 0.096 0.000 1.086 76 L CA 0.415 55.317 54.840 0.104 0.000 0.778 76 L CB -0.081 42.013 42.059 0.058 0.000 0.928 76 L HN 0.731 nan 8.230 nan 0.000 0.446 77 A N -1.436 121.425 122.820 0.068 0.000 2.567 77 A HA 0.568 4.888 4.320 0.000 0.000 0.291 77 A C -0.998 176.618 177.584 0.053 0.000 1.048 77 A CA -0.464 51.608 52.037 0.059 0.000 0.661 77 A CB 0.970 20.004 19.000 0.056 0.000 1.288 77 A HN -0.107 nan 8.150 nan 0.000 0.424 78 T N 1.555 116.138 114.554 0.049 0.000 2.809 78 T HA 0.638 4.988 4.350 0.000 0.000 0.284 78 T C -0.560 174.173 174.700 0.055 0.000 0.992 78 T CA -0.127 62.005 62.100 0.053 0.000 0.957 78 T CB 0.353 69.245 68.868 0.040 0.000 0.942 78 T HN 0.517 nan 8.240 nan 0.000 0.439 79 L N 2.465 123.736 121.223 0.079 0.000 2.323 79 L HA 0.778 5.119 4.340 0.000 0.000 0.265 79 L C -0.240 176.684 176.870 0.089 0.000 1.012 79 L CA -1.117 53.760 54.840 0.061 0.000 0.820 79 L CB 2.158 44.231 42.059 0.024 0.000 1.334 79 L HN 0.455 nan 8.230 nan 0.000 0.427 80 K N 1.194 121.624 120.400 0.049 0.000 2.635 80 K HA 0.195 4.515 4.320 0.000 0.000 0.266 80 K C 0.191 176.803 176.600 0.020 0.000 1.033 80 K CA -0.572 55.752 56.287 0.062 0.000 0.919 80 K CB 1.569 34.104 32.500 0.059 0.000 1.289 80 K HN 0.543 nan 8.250 nan 0.000 0.463 81 M N 2.498 122.100 119.600 0.002 0.000 2.128 81 M HA -0.230 4.250 4.480 0.000 0.000 0.253 81 M C 1.312 177.612 176.300 -0.001 0.000 1.079 81 M CA 2.892 58.184 55.300 -0.014 0.000 1.082 81 M CB -0.188 32.402 32.600 -0.016 0.000 1.335 81 M HN 0.612 nan 8.290 nan 0.000 0.401 82 S N -2.432 113.274 115.700 0.009 0.000 2.605 82 S HA 0.191 4.661 4.470 0.000 0.000 0.217 82 S C 1.235 175.840 174.600 0.009 0.000 0.958 82 S CA 0.127 58.332 58.200 0.008 0.000 0.919 82 S CB -0.028 63.179 63.200 0.011 0.000 0.780 82 S HN 0.325 nan 8.310 nan 0.000 0.507 83 V N 0.304 120.225 119.914 0.011 0.000 2.948 83 V HA 0.388 4.508 4.120 0.000 0.000 0.234 83 V C 0.381 176.480 176.094 0.009 0.000 1.205 83 V CA 0.463 62.770 62.300 0.011 0.000 1.234 83 V CB 0.359 32.191 31.823 0.016 0.000 1.020 83 V HN 0.596 nan 8.190 nan 0.000 0.491 84 Q N 0.037 119.842 119.800 0.009 0.000 2.759 84 Q HA 0.260 4.600 4.340 0.000 0.000 0.225 84 Q C -2.619 173.381 176.000 -0.000 0.000 0.823 84 Q CA -1.129 54.678 55.803 0.006 0.000 0.828 84 Q CB 2.575 31.319 28.738 0.011 0.000 1.425 84 Q HN 0.210 nan 8.270 nan 0.000 0.449 85 P HA 0.070 nan 4.420 nan 0.000 0.226 85 P C -0.292 176.999 177.300 -0.016 0.000 1.161 85 P CA 0.589 63.676 63.100 -0.022 0.000 0.804 85 P CB 0.565 32.253 31.700 -0.020 0.000 0.829 86 T N -0.247 114.305 114.554 -0.004 0.000 2.876 86 T HA 0.516 4.866 4.350 0.000 0.000 0.289 86 T C -0.900 173.805 174.700 0.009 0.000 1.014 86 T CA -0.458 61.644 62.100 0.003 0.000 0.986 86 T CB 2.064 70.934 68.868 0.003 0.000 1.021 86 T HN -0.427 nan 8.240 nan 0.000 0.458 87 V N 2.043 121.966 119.914 0.016 0.000 2.577 87 V HA 0.593 4.713 4.120 0.000 0.000 0.303 87 V C -0.264 175.847 176.094 0.028 0.000 1.042 87 V CA -0.759 61.554 62.300 0.023 0.000 0.872 87 V CB 2.129 33.971 31.823 0.030 0.000 0.998 87 V HN 0.893 nan 8.190 nan 0.000 0.423 88 S N 4.140 119.856 115.700 0.026 0.000 2.429 88 S HA 0.534 5.004 4.470 0.000 0.000 0.302 88 S C 0.810 175.435 174.600 0.041 0.000 1.115 88 S CA -0.600 57.619 58.200 0.031 0.000 1.095 88 S CB 0.807 64.019 63.200 0.019 0.000 0.987 88 S HN 0.626 nan 8.310 nan 0.000 0.474 89 L N 4.276 125.539 121.223 0.066 0.000 2.341 89 L HA 0.241 4.581 4.340 0.000 0.000 0.214 89 L C 1.753 178.659 176.870 0.061 0.000 1.115 89 L CA 0.475 55.372 54.840 0.095 0.000 0.820 89 L CB -0.597 41.576 42.059 0.190 0.000 0.944 89 L HN 0.965 nan 8.230 nan 0.000 0.452 90 G N 0.448 109.278 108.800 0.051 0.000 2.256 90 G HA2 -0.111 3.849 3.960 0.000 0.000 0.272 90 G HA3 -0.111 3.849 3.960 0.000 0.000 0.272 90 G C 0.697 175.622 174.900 0.041 0.000 1.076 90 G CA 0.223 45.341 45.100 0.030 0.000 0.882 90 G HN 0.765 nan 8.290 nan 0.000 0.497 91 G N -1.103 107.742 108.800 0.074 0.000 2.470 91 G HA2 -0.053 3.907 3.960 0.000 0.000 0.286 91 G HA3 -0.053 3.907 3.960 0.000 0.000 0.286 91 G C 0.040 175.026 174.900 0.143 0.000 1.115 91 G CA 0.201 45.351 45.100 0.084 0.000 1.122 91 G HN 1.746 nan 8.290 nan 0.000 0.522 92 F N 1.462 121.402 119.950 -0.015 0.000 2.375 92 F HA 0.421 4.949 4.527 0.000 0.000 0.362 92 F C 0.638 176.417 175.800 -0.034 0.000 1.129 92 F CA -0.988 57.000 58.000 -0.020 0.000 1.154 92 F CB 0.504 39.494 39.000 -0.016 0.000 1.205 92 F HN 0.309 nan 8.300 nan 0.000 0.513 93 E N 7.394 127.835 120.200 0.403 0.000 2.259 93 E HA 0.422 4.773 4.350 0.000 0.000 0.281 93 E C -0.620 176.026 176.600 0.076 0.000 1.027 93 E CA -0.394 56.095 56.400 0.148 0.000 0.838 93 E CB 2.151 31.919 29.700 0.113 0.000 1.066 93 E HN 0.570 nan 8.360 nan 0.000 0.401 94 I N 1.301 121.823 120.570 -0.080 0.000 2.730 94 I HA 0.232 4.403 4.170 0.000 0.000 0.298 94 I C -0.220 175.873 176.117 -0.041 0.000 1.089 94 I CA -0.960 60.281 61.300 -0.098 0.000 1.041 94 I CB 2.405 40.260 38.000 -0.243 0.000 1.235 94 I HN 0.315 nan 8.210 nan 0.000 0.423 95 T N 5.376 119.937 114.554 0.012 0.000 2.743 95 T HA 0.300 4.651 4.350 0.000 0.000 0.293 95 T C -2.377 172.363 174.700 0.066 0.000 0.945 95 T CA -1.032 61.102 62.100 0.056 0.000 1.030 95 T CB 0.822 69.730 68.868 0.066 0.000 0.912 95 T HN 0.268 nan 8.240 nan 0.000 0.483 96 P HA 0.140 nan 4.420 nan 0.000 0.268 96 P C -2.328 175.003 177.300 0.051 0.000 1.208 96 P CA -1.008 62.166 63.100 0.122 0.000 0.777 96 P CB -0.169 31.596 31.700 0.110 0.000 0.875 97 P HA 0.190 nan 4.420 nan 0.000 0.284 97 P C -1.057 176.286 177.300 0.071 0.000 1.253 97 P CA 0.056 63.185 63.100 0.048 0.000 0.800 97 P CB 1.043 32.752 31.700 0.016 0.000 0.961 98 V N 3.383 123.368 119.914 0.118 0.000 2.914 98 V HA 0.421 4.541 4.120 0.000 0.000 0.314 98 V C -0.618 175.526 176.094 0.083 0.000 1.084 98 V CA -0.838 61.503 62.300 0.067 0.000 0.963 98 V CB 2.647 34.471 31.823 0.002 0.000 1.025 98 V HN 0.317 nan 8.190 nan 0.000 0.432 99 V N 5.811 125.736 119.914 0.017 0.000 2.444 99 V HA 0.557 4.677 4.120 0.000 0.000 0.294 99 V C -0.507 175.575 176.094 -0.019 0.000 1.022 99 V CA -0.649 61.631 62.300 -0.033 0.000 0.850 99 V CB 1.425 33.185 31.823 -0.105 0.000 0.992 99 V HN 0.608 nan 8.190 nan 0.000 0.426 100 L N 5.976 127.221 121.223 0.036 0.000 2.307 100 L HA 0.852 5.193 4.340 0.000 0.000 0.284 100 L C 0.126 177.014 176.870 0.029 0.000 1.023 100 L CA -0.574 54.298 54.840 0.052 0.000 0.810 100 L CB 1.675 43.814 42.059 0.133 0.000 1.231 100 L HN 0.905 nan 8.230 nan 0.000 0.423 101 R N 2.202 122.709 120.500 0.011 0.000 2.752 101 R HA 0.600 4.940 4.340 0.000 0.000 0.271 101 R C -1.872 174.436 176.300 0.014 0.000 1.026 101 R CA -1.049 55.055 56.100 0.007 0.000 0.901 101 R CB 1.380 31.669 30.300 -0.018 0.000 1.243 101 R HN 0.281 nan 8.270 nan 0.000 0.463 102 L N 2.547 123.779 121.223 0.016 0.000 2.288 102 L HA 0.307 4.647 4.340 0.000 0.000 0.283 102 L C 1.331 178.202 176.870 0.002 0.000 1.072 102 L CA 0.101 54.953 54.840 0.020 0.000 0.862 102 L CB 1.041 43.118 42.059 0.029 0.000 1.245 102 L HN 0.855 nan 8.230 nan 0.000 0.432 103 K N 2.184 122.585 120.400 0.002 0.000 2.211 103 K HA -0.084 4.236 4.320 0.000 0.000 0.204 103 K C 0.287 176.874 176.600 -0.022 0.000 1.047 103 K CA 1.259 57.542 56.287 -0.006 0.000 0.935 103 K CB 0.149 32.649 32.500 0.000 0.000 0.728 103 K HN 0.796 nan 8.250 nan 0.000 0.452 104 C N -4.511 114.765 119.300 -0.039 0.000 3.176 104 C HA 0.669 5.129 4.460 0.000 0.000 0.343 104 C C -0.362 174.527 174.990 -0.169 0.000 1.332 104 C CA -0.465 58.504 59.018 -0.081 0.000 1.200 104 C CB 0.878 28.575 27.740 -0.071 0.000 1.440 104 C HN 0.622 nan 8.230 nan 0.000 0.458 105 G N 1.254 109.888 108.800 -0.278 0.000 2.788 105 G HA2 0.349 4.309 3.960 0.000 0.000 0.686 105 G HA3 0.349 4.309 3.960 0.000 0.000 0.686 105 G C 0.390 175.054 174.900 -0.394 0.000 1.147 105 G CA 0.316 45.009 45.100 -0.678 0.000 0.755 105 G HN 2.604 nan 8.290 nan 0.000 0.634 106 S N 1.255 116.785 115.700 -0.284 0.000 2.348 106 S HA 0.416 4.886 4.470 0.000 0.000 0.221 106 S C 2.176 176.853 174.600 0.129 0.000 1.033 106 S CA 1.667 59.869 58.200 0.003 0.000 1.010 106 S CB -0.462 62.769 63.200 0.051 0.000 0.891 106 S HN 2.970 nan 8.310 nan 0.000 0.442 107 G N 1.300 110.330 108.800 0.383 0.000 2.655 107 G HA2 0.014 3.974 3.960 0.000 0.000 0.680 107 G HA3 0.014 3.974 3.960 0.000 0.000 0.680 107 G C -3.190 171.734 174.900 0.039 0.000 1.302 107 G CA -0.580 44.610 45.100 0.150 0.000 0.872 107 G HN 0.526 nan 8.290 nan 0.000 0.540 108 P HA 0.444 nan 4.420 nan 0.000 0.269 108 P C -0.440 176.694 177.300 -0.276 0.000 1.215 108 P CA -0.001 62.992 63.100 -0.178 0.000 0.780 108 P CB 1.347 32.902 31.700 -0.241 0.000 0.898 109 V N 3.203 122.929 119.914 -0.313 0.000 2.567 109 V HA 0.204 4.325 4.120 0.000 0.000 0.298 109 V C -0.058 175.861 176.094 -0.292 0.000 1.047 109 V CA -0.610 61.529 62.300 -0.267 0.000 0.880 109 V CB 1.273 33.039 31.823 -0.094 0.000 1.009 109 V HN 0.603 nan 8.190 nan 0.000 0.429 110 H N 5.102 124.130 119.070 -0.071 0.000 2.502 110 H HA 0.583 5.139 4.556 0.000 0.000 0.327 110 H C -0.503 174.769 175.328 -0.093 0.000 1.099 110 H CA -0.150 55.843 56.048 -0.092 0.000 1.323 110 H CB 2.065 31.774 29.762 -0.087 0.000 1.450 110 H HN 0.445 nan 8.280 nan 0.000 0.502 111 I N 2.260 122.821 120.570 -0.014 0.000 2.509 111 I HA 0.155 4.325 4.170 0.000 0.000 0.293 111 I C 0.129 176.173 176.117 -0.121 0.000 1.020 111 I CA -0.517 60.754 61.300 -0.047 0.000 1.088 111 I CB 1.818 39.794 38.000 -0.040 0.000 1.267 111 I HN 0.543 nan 8.210 nan 0.000 0.430 112 S N 3.852 119.530 115.700 -0.036 0.000 2.634 112 S HA 1.020 5.490 4.470 0.000 0.000 0.296 112 S C -0.383 174.275 174.600 0.097 0.000 1.104 112 S CA -0.304 57.879 58.200 -0.029 0.000 0.920 112 S CB 2.749 65.934 63.200 -0.024 0.000 1.111 112 S HN 1.044 nan 8.310 nan 0.000 0.493 113 G N 0.425 109.317 108.800 0.154 0.000 2.404 113 G HA2 0.469 4.429 3.960 0.000 0.000 0.253 113 G HA3 0.469 4.429 3.960 0.000 0.000 0.253 113 G C -2.397 172.627 174.900 0.207 0.000 1.253 113 G CA -0.627 44.579 45.100 0.176 0.000 0.917 113 G HN 1.030 nan 8.290 nan 0.000 0.480 114 Q N -0.769 119.124 119.800 0.156 0.000 2.379 114 Q HA 0.526 4.866 4.340 0.000 0.000 0.278 114 Q C -1.544 174.559 176.000 0.172 0.000 1.068 114 Q CA -1.095 54.819 55.803 0.185 0.000 0.816 114 Q CB 2.687 31.494 28.738 0.115 0.000 1.387 114 Q HN 0.587 nan 8.270 nan 0.000 0.413 115 H N 2.722 121.905 119.070 0.188 0.000 2.908 115 H HA 0.360 4.916 4.556 0.000 0.000 0.269 115 H C -1.149 174.332 175.328 0.255 0.000 1.303 115 H CA -0.611 55.584 56.048 0.245 0.000 1.341 115 H CB -0.134 29.892 29.762 0.439 0.000 1.519 115 H HN 0.558 nan 8.280 nan 0.000 0.505 116 L N 5.031 126.473 121.223 0.366 0.000 2.371 116 L HA 0.325 4.665 4.340 0.000 0.000 0.272 116 L C -0.263 176.681 176.870 0.124 0.000 1.124 116 L CA -0.725 54.215 54.840 0.167 0.000 0.816 116 L CB 1.257 43.375 42.059 0.100 0.000 1.129 116 L HN 0.291 nan 8.230 nan 0.000 0.448 117 V N 2.282 122.186 119.914 -0.018 0.000 2.760 117 V HA 0.757 4.877 4.120 0.000 0.000 0.309 117 V C 0.243 176.282 176.094 -0.093 0.000 1.077 117 V CA -0.385 61.815 62.300 -0.166 0.000 0.910 117 V CB 1.410 33.082 31.823 -0.252 0.000 1.008 117 V HN 1.110 nan 8.190 nan 0.000 0.424 118 A N 0.000 122.765 122.820 -0.091 0.000 2.254 118 A HA 0.000 4.320 4.320 0.000 0.000 0.244 118 A CA 0.000 52.020 52.037 -0.027 0.000 0.836 118 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486